| Title | First-principles study of alpha-Pu2O3 |
| Authors | Shi, Hongliang Zhang, Ping |
| Affiliation | Inst Appl Phys & Computat Math, LCP, Beijing 100088, Peoples R China. Chinese Acad Sci, Inst Semicond, SKLSM, Beijing 100083, Peoples R China. Peking Univ, Ctr Appl Phys & Technol, Beijing 100871, Peoples R China. Inst Appl Phys & Computat Math, LCP, POB 8009, Beijing 100088, Peoples R China. |
| Keywords | PLUTONIUM OXIDES PHASE DIAGRAM TRANSITION METALS PUO2 |
| Issue Date | 2012 |
| Publisher | journal of nuclear materials |
| Citation | JOURNAL OF NUCLEAR MATERIALS.2012,420,(1-3),159-163. |
| Abstract | We systematically investigate the electronic structure, magnetic order, and valence of alpha-Pu2O3 (C-type) by using first-principles calculations. Our results show that more electrons are condensed into localized Pu 5f orbitals in alpha-Pu2O3 compared to PuO2. This phenomenon is demonstrated by the combined fact that (i) the volume per unit cell expands 7% and (ii) the corresponding magnetic moments and valence for Pu ions increase and decrease, respectively. According to the density of states and charge density distribution analysis, PuO2 is also found to be more covalent than alpha-Pu2O3. The calculated lattice constants and electronic structures for PuO2 and alpha-Pu2O3 are consistent well with experimental observations. (C) 2011 Published by Elsevier B.V. |
| URI | http://hdl.handle.net/20.500.11897/236966 |
| ISSN | 0022-3115 |
| DOI | 10.1016/j.jnucmat.2011.08.041 |
| Indexed | SCI(E) EI |
| Appears in Collections: | 工学院 |
